(1R,2S,3R,13S,14R,16S)-13-(4-chlorobenzoyl)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6(11),7,9-tetraen-15-one

• ChemBase ID: 191670
• Molecular Formular: C23H18ClNO4
• Molecular Mass: 407.84632
• Monoisotopic Mass: 407.09243574
• SMILES: N12[C@@H]([C@@H]3[C@H]([C@H]1C(=O)c1ccc(cc1)Cl)C(=O)[C@@H]1O[C@H]3CO1)C=Cc1c2cccc1
• Canonical SMILES: O=C1[C@H]2OC[C@H](O2)[C@H]2[C@@H]1[C@@H](C(=O)c1ccc(cc1)Cl)N1[C@@H]2C=Cc2c1cccc2
• InChI: InChI=1S/C23H18ClNO4/c24-14-8-5-13(6-9-14)21(26)20-19-18(17-11-28-23(29-17)22(19)27)16-10-7-12-3-1-2-4-15(12)25(16)20/h1-10,16-20,23H,11H2/t16-,17+,18+,19-,20+,23+/m1/s1
• InChIKey: FOFMYMLNDIOPSY-GFQYKCBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,13S,14R,16S)-13-(4-chlorobenzoyl)-17,19-dioxa-12-azapentacyclo[14.2.1.0^2,^1^4.0^3,^1^2.0^6,^1^1]nonadeca-4,6(11),7,9-tetraen-15-one
• IUPAC Traditional name: (1R,2S,3R,13S,14R,16S)-13-(4-chlorobenzoyl)-17,19-dioxa-12-azapentacyclo[14.2.1.0^2,^1^4.0^3,^1^2.0^6,^1^1]nonadeca-4,6(11),7,9-tetraen-15-one

Database IDs

• PubChem SID: 164247580
• PubChem CID: 11870795

CALCULATED PROPERTIES

• Acid pKa: 12.129297
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.221433
• LogD (pH = 7.4): 4.2214255
• Log P: 4.2214336
• Molar Refractivity: 108.8042 cm^3
• Polarizability: 41.636425 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds